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chemical-structure

Dataset card Data Studio Files
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 Community
inchi
stringlengths
12
2.63k
inchi_key
stringlengths
27
27
isometric_smiles
stringlengths
2
3.5k
⌀
mol_formula
stringlengths
1
26
canonical_smiles
stringlengths
1
1.1k
⌀
iupac_name
stringlengths
5
1.3k
⌀
jchem_name
stringlengths
5
2.25k
⌀
classyfire_classification
stringlengths
185
2.81k
⌀
patent_count
stringlengths
8
804
⌀
compound_name
stringclasses
485 values
InChI=1S/C14H21BN2O4/c1-13(2,3)21-12(18)17-8-14(4,5)11-10(17)6-9(7-16-11)15(19)20/h6-7,19-20H,8H2,1-5H3
AGHACZIKLNAYOC-UHFFFAOYSA-N
CC(C)(C)OC(=O)N1CC(C)(C)C2=NC=C(C=C12)B(O)O
C14H21BN2O4
null
null
{1-[(tert-butoxy)carbonyl]-3,3-dimethyl-1H,2H,3H-pyrrolo[3,2-b]pyridin-6-yl}boronic acid
null
null
null
InChI=1S/C36H22N2O8/c1-20-16-27(33-30(17-21-8-4-2-5-9-21)45-28-14-12-23(37(41)42)18-25(28)35(33)40)32(22-10-6-3-7-11-22)36-31(20)34(39)26-19-24(38(43)44)13-15-29(26)46-36/h2-16,18-19H,17H2,1H3
AGHGIDJYYBTWIC-UHFFFAOYSA-N
CC1=C2C(=O)C3=CC(=CC=C3OC2=C(C2=CC=CC=C2)C(=C1)C1=C(CC2=CC=CC=C2)OC2=CC=C(C=C2C1=O)[N](=O)=O)[N](=O)=O
C36H22N2O8
null
null
3-(2-benzyl-6-nitro-4-oxo-4H-chromen-3-yl)-1-methyl-7-nitro-4-phenyl-9H-xanthen-9-one
null
null
null
InChI=1S/C16H5Cl3F2N4/c17-9-2-1-7(3-11(9)21)13-12(5-22)24-25-16(19)14(13)15-10(18)4-8(20)6-23-15/h1-4,6H
AGHHRXLZLQMTTA-UHFFFAOYSA-N
FC1=CC(Cl)=C(N=C1)C1=C(Cl)N=NC(C#N)=C1C1=CC(F)=C(Cl)C=C1
C16H5Cl3F2N4
null
null
6-chloro-4-(4-chloro-3-fluorophenyl)-5-(3-chloro-5-fluoropyridin-2-yl)pyridazine-3-carbonitrile
null
null
null
InChI=1S/C43H55FN2O5/c44-37-20-22-38(23-21-37)45-30-32-46(33-31-45)39(47)36-18-16-35(17-19-36)34(15-7-3-5-9-25-43(41(50)51)28-12-13-29-43)14-6-2-1-4-8-24-42(40(48)49)26-10-11-27-42/h10,12,14,16-23,26,28H,1-9,11,13,15,24-25,27,29-33H2,(H,48,49)(H,50,51)/b34-14+
AGHHRZUFZGZIAW-HBHSWBPBSA-N
OC(=O)C1(CCCCCC\C=C(/CCCCCCC2(CCC=C2)C(O)=O)C2=CC=C(C=C2)C(=O)N2CCN(CC2)C2=CC=C(F)C=C2)CCC=C1
C43H55FN2O5
OC(=O)C1(CCCCCCC=C(CCCCCCC2(CCC=C2)C(O)=O)C2=CC=C(C=C2)C(=O)N2CCN(CC2)C2=CC=C(F)C=C2)CCC=C1
null
1-[(7E)-14-(1-carboxycyclopent-2-en-1-yl)-8-{4-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl}tetradec-7-en-1-yl]cyclopent-2-ene-1-carboxylic acid
null
null
null
InChI=1S/C25H32N2O5S/c1-8-17(12-13-25(4,5)6)32-24-19(14-26-27(24)7)23(28)18-10-11-21-22(16(18)3)20(31-9-2)15-33(21,29)30/h10-11,14,17,20H,8-9,15H2,1-7H3
AGHKBHUKQQMTGV-UHFFFAOYSA-N
CCOC1C[S](=O)(=O)C2=CC=C(C(=O)C3=C(OC(CC)C#CC(C)(C)C)N(C)N=C3)C(C)=C12
C25H32N2O5S
null
null
5-{5-[(6,6-dimethylhept-4-yn-3-yl)oxy]-1-methyl-1H-pyrazole-4-carbonyl}-3-ethoxy-4-methyl-2,3-dihydro-1λ⁶-benzothiophene-1,1-dione
null
null
null
InChI=1S/C14H16ClFN8O2/c15-9-11(18)21-10(17)8(20-9)13(25)22-12-7(4-19-14(26)23-12)24-3-1-2-6(16)5-24/h4,6H,1-3,5H2,(H4,17,18,21)(H2,19,22,23,25,26)
AGHMWXMMRZMYTJ-UHFFFAOYSA-N
C1CC(CN(C1)C2=C(NC(=O)N=C2)NC(=O)C3=C(N=C(C(=N3)Cl)N)N)F
C14H16ClFN8O2
C1CC(CN(C1)C2=C(NC(=O)N=C2)NC(=O)C3=C(N=C(C(=N3)Cl)N)N)F
3,5-diamino-6-chloro-N-[5-(3-fluoropiperidin-1-yl)-2-oxo-1H-pyrimidin-6-yl]pyrazine-2-carboxamide
3,5-diamino-6-chloro-N-[5-(3-fluoropiperidin-1-yl)-2-oxo-2,3-dihydropyrimidin-4-yl]pyrazine-2-carboxamide
{"intermediateNodes":["CHEMONTID:0002265"],"alternativeParents":["CHEMONTID:0004817","CHEMONTID:0003901","CHEMONTID:0001694","CHEMONTID:0000291","CHEMONTID:0001262","CHEMONTID:0001030","CHEMONTID:0000195","CHEMONTID:0002202","CHEMONTID:0003886","CHEMONTID:0004144","CHEMONTID:0003890","CHEMONTID:0001663","CHEMONTID:0000...
{"us":3}
null
InChI=1S/C30H44N2O6/c1-29(2,3)37-27(33)31(21-23-11-15-25(35-7)16-12-23)19-9-10-20-32(28(34)38-30(4,5)6)22-24-13-17-26(36-8)18-14-24/h11-18H,9-10,19-22H2,1-8H3
AGHMYDKSZGUEOZ-UHFFFAOYSA-N
COC1=CC=C(CN(CCCCN(CC2=CC=C(OC)C=C2)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C=C1
C30H44N2O6
COC1=CC=C(CN(CCCCN(CC2=CC=C(OC)C=C2)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C=C1
null
tert-butyl N-(4-{[(tert-butoxy)carbonyl][(4-methoxyphenyl)methyl]amino}butyl)-N-[(4-methoxyphenyl)methyl]carbamate
null
null
null
InChI=1S/C21H19ClF4N2O6S/c1-27-16(21(24,25)26)8-17(29)28(20(27)32)15-6-12(13(22)7-14(15)23)19(31)34-10-18(30)33-9-11-4-2-3-5-35-11/h6-8,11H,2-5,9-10H2,1H3
AGHOEZWPBPFALY-UHFFFAOYSA-N
CN1C(=O)N(C(=O)C=C1C(F)(F)F)C1=CC(C(=O)OCC(=O)OCC2CCCCS2)=C(Cl)C=C1F
C21H19ClF4N2O6S
null
null
(thian-2-yl)methyl 2-{2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl]benzoyloxy}acetate
null
null
null
InChI=1S/C37H38ClFN6O3/c1-8-27(46)44-14-12-22(15-21(44)6)29-23-16-25(38)30(28-19(4)9-10-26-24(28)17-42-43-26)32(39)35(23)45(37(48)31(29)36(47)40-7)34-20(5)11-13-41-33(34)18(2)3/h8-11,13,16-18,21-22H,1,12,14-15H2,2-7H3,(H,40,47)(H,42,43)/t21-,22?/m1/s1
AGHOPVFZAUAPDB-ZMFCMNQTSA-N
C[C@@H]1CC(CCN1C(=O)C=C)C2=C(C(=O)N(C3=C(C(=C(C=C23)Cl)C4=C(C=CC5=C4C=NN5)C)F)C6=C(C=CN=C6C(C)C)C)C(=O)NC
C37H38ClFN6O3
CC1CC(CCN1C(=O)C=C)C2=C(C(=O)N(C3=C(C(=C(C=C23)Cl)C4=C(C=CC5=C4C=NN5)C)F)C6=C(C=CN=C6C(C)C)C)C(=O)NC
6-chloro-8-fluoro-N-methyl-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-ylpyridin-3-yl)-4-[(2R)-2-methyl-1-prop-2-enoylpiperidin-4-yl]-2-oxoquinoline-3-carboxamide
6-chloro-8-fluoro-N-methyl-4-[(2R)-2-methyl-1-(prop-2-enoyl)piperidin-4-yl]-7-(5-methyl-1H-indazol-4-yl)-1-[4-methyl-2-(propan-2-yl)pyridin-3-yl]-2-oxo-1,2-dihydroquinoline-3-carboxamide
null
null
null
InChI=1S/C19H21F3N6O/c1-3-27-6-4-13(10-27)23-17-25-18-24-14(5-7-28(18)26-17)16-11(2)8-12(9-15(16)29)19(20,21)22/h5,7-9,13,29H,3-4,6,10H2,1-2H3,(H,23,26)
AGHRTKWIFLTDSU-UHFFFAOYSA-N
CCN1CCC(C1)NC1=NN2C=CC(=NC2=N1)C1=C(C)C=C(C=C1O)C(F)(F)F
C19H21F3N6O
CCN1CCC(C1)NC1=NN2C=CC(=NC2=N1)C1=C(C)C=C(C=C1O)C(F)(F)F
null
2-{2-[(1-ethylpyrrolidin-3-yl)amino]-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}-3-methyl-5-(trifluoromethyl)phenol
null
null
null
InChI=1S/C14H12O3/c15-14(12-7-2-1-3-8-12)16-10-11-6-4-5-9-13(11)17-14/h1-9,15H,10H2
AGIAYKWNSRLQNA-UHFFFAOYSA-N
OC1(OCC2=CC=CC=C2O1)C1=CC=CC=C1
C14H12O3
null
null
2-phenyl-2,4-dihydro-1,3-benzodioxin-2-ol
null
null
null
InChI=1S/C20H15F4N3O2/c1-2-4-12-10-17(28)27(15-6-3-5-14(21)11-15)26-18(12)19(29)13-7-8-25-16(9-13)20(22,23)24/h3,5-11H,2,4H2,1H3
AGIBUIOSBGLIAN-UHFFFAOYSA-N
CCCC1=CC(=O)N(N=C1C(=O)C1=CC=NC(=C1)C(F)(F)F)C1=CC(F)=CC=C1
C20H15F4N3O2
null
null
2-(3-fluorophenyl)-5-propyl-6-[2-(trifluoromethyl)pyridine-4-carbonyl]-2,3-dihydropyridazin-3-one
null
null
null
InChI=1S/C25H33N5O4/c1-31-21-6-5-18(13-22(21)32-2)7-9-27-25(29-17-26)28-10-12-30-11-8-19-14-23(33-3)24(34-4)15-20(19)16-30/h5-6,13-15H,7-12,16H2,1-4H3,(H2,27,28,29)
AGIIACKVZDXNRI-UHFFFAOYSA-N
COC1=C(OC)C=C(CCNC(NC#N)=NCCN2CCC3=CC(OC)=C(OC)C=C3C2)C=C1
C25H33N5O4
null
null
N'-cyano-N''-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
null
null
null
InChI=1S/C56H30BN3S/c1-3-13-31(14-4-1)47-37-20-12-23-43-53(37)59(51(47)32-15-5-2-6-16-32)44-26-25-41-55-49(44)57(43)50-48-36-18-8-10-24-45(36)61-46(48)29-38-35-19-11-22-40(52(35)60(55)54(38)50)56(41)39-21-9-7-17-33(39)34-27-28-58-30-42(34)56/h1-30H
AGIIHLXGZPMKSZ-UHFFFAOYSA-N
S1C2=CC=CC=C2C2=C1C=C1C3=C4N5C1=C2B1C2=CC=CC6=C2N(C(=C6C2=CC=CC=C2)C2=CC=CC=C2)C2=CC=C(C5=C12)C1(C2=CC=CC=C2C2=CC=NC=C12)C4=CC=C3
C56H30BN3S
null
null
26',27'-diphenyl-11'-thia-1',25'-diaza-33'-boraspiro[indeno[2,1-c]pyridine-9,20'-undecacyclo[17.16.1.1²⁵,²⁸.0²,¹⁴.0³,³³.0⁴,¹².0⁵,¹⁰.0¹⁵,³⁶.0²¹,³⁵.0²⁴,³⁴.0³²,³⁷]heptatriacontane]-2',4'(12'),5',7',9',13',15'(36'),16',18',21',23',26',28'(37'),29',31',34'-hexadecaene
null
null
null
InChI=1S/C18H17NO2S/c1-12(2)18(20)21-19-17-14-8-4-3-7-13(14)11-22-16-10-6-5-9-15(16)17/h3-10,12H,11H2,1-2H3
AGIJHXZYBFLKSE-UHFFFAOYSA-N
CC(C)C(=O)ON=C1C2=CC=CC=C2CSC2=CC=CC=C12
C18H17NO2S
null
null
{9-thiatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,11,13-hexaen-2-ylidene}amino 2-methylpropanoate
null
null
null
InChI=1S/C25H23N5O/c1-17-24(19-6-4-7-22(16-19)31-3)28-25-23(8-5-14-29(17)25)27-20-9-11-21(12-10-20)30-15-13-26-18(30)2/h4-16,27H,1-3H3
AGIKCDPMUIGSAY-UHFFFAOYSA-N
COC1=CC=CC(=C1)C1=C(C)N2C=CC=C(NC3=CC=C(C=C3)N3C=CN=C3C)C2=N1
C25H23N5O
CC1=C(N=C2N1C=CC=C2NC3=CC=C(C=C3)N4C=CN=C4C)C5=CC(=CC=C5)OC
2-(3-methoxyphenyl)-3-methyl-N-[4-(2-methylimidazol-1-yl)phenyl]imidazo[1,2-a]pyridin-8-amine
2-(3-methoxyphenyl)-3-methyl-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]imidazo[1,2-a]pyridin-8-amine
null
{"ca":1,"cn":2,"jp":2,"us":1}
null
InChI=1S/C24H27N3O/c1-17-13-21(11-12-26-17)19-9-7-18(8-10-19)14-27-24(28)23-16-25-15-22(23)20-5-3-2-4-6-20/h2-6,11-13,15-16,18-19,25H,7-10,14H2,1H3,(H,27,28)/t18-,19+
AGILKYHANZWLHS-KDURUIRLSA-N
CC1=CC(=CC=N1)[C@@H]1CC[C@H](CNC(=O)C2=CNC=C2C2=CC=CC=C2)CC1
C24H27N3O
null
null
4-phenyl-N-{[(1s,4s)-4-(2-methylpyridin-4-yl)cyclohexyl]methyl}-1H-pyrrole-3-carboxamide
null
null
null
InChI=1S/C21H20F3N7O3S/c1-4-14-6-5-7-17(31-20(32)29(3)27-28-31)16(14)12-34-19-8-9-30(26-19)18-10-15(11-25-13(18)2)35(33)21(22,23)24/h5-11H,4,12H2,1-3H3
AGILLDGMFDUVIP-UHFFFAOYSA-N
CCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=NN(C=C1)C1=C(C)N=CC(=C1)[S](=O)C(F)(F)F
C21H20F3N7O3S
null
null
1-[3-ethyl-2-({[1-(2-methyl-5-trifluoromethanesulfinylpyridin-3-yl)-1H-pyrazol-3-yl]oxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C17H15F2NOS/c18-14-7-4-8-15(19)16(14)17-20-12(9-10-21-17)11-22-13-5-2-1-3-6-13/h1-8,12H,9-11H2
AGIMINDRGNRZLN-UHFFFAOYSA-N
C1COC(=NC1CSC2=CC=CC=C2)C3=C(C=CC=C3F)F
C17H15F2NOS
C1COC(=NC1CSC2=CC=CC=C2)C3=C(C=CC=C3F)F
2-(2,6-difluorophenyl)-4-(phenylsulfanylmethyl)-5,6-dihydro-4H-1,3-oxazine
2-(2,6-difluorophenyl)-4-[(phenylsulfanyl)methyl]-5,6-dihydro-4H-1,3-oxazine
{"alternativeParents":["CHEMONTID:0002359","CHEMONTID:0001100","CHEMONTID:0003863","CHEMONTID:0001031","CHEMONTID:0003260","CHEMONTID:0003633","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004631","...
null
null
InChI=1S/C23H25F3N4O8/c1-4-36-17-8-13(9-18(29-17)38-21(25)26)14-10-30(2)20(32)23(14,11-35-12-37-22(33)34-3)19(31)28-16-7-5-6-15(24)27-16/h5-9,14,21H,4,10-12H2,1-3H3,(H,27,28,31)
AGIOKRUCKQMEGE-UHFFFAOYSA-N
CCOC1=NC(OC(F)F)=CC(=C1)C1CN(C)C(=O)C1(COCOC(=O)OC)C(=O)NC1=CC=CC(F)=N1
C23H25F3N4O8
null
null
({4-[2-(difluoromethoxy)-6-ethoxypyridin-4-yl]-3-[(6-fluoropyridin-2-yl)carbamoyl]-1-methyl-2-oxopyrrolidin-3-yl}methoxy)methyl methyl carbonate
null
null
null
InChI=1S/C15H19N5O2/c1-5-10(2)9-19-13(7-6-12(8-16)14(19)21)20-15(22)18(4)11(3)17-20/h6-7,10H,5,9H2,1-4H3
AGIOOFNYCQFLPP-UHFFFAOYSA-N
CCC(C)CN1C(=O)C(=CC=C1N1N=C(C)N(C)C1=O)C#N
C15H19N5O2
null
null
6-(3,4-dimethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-1-(2-methylbutyl)-2-oxo-1,2-dihydropyridine-3-carbonitrile
null
null
null
InChI=1S/C11H14BrNO3/c12-7-2-1-3-8(4-7)13-5-9(14)11(16)10(15)6-13/h1-4,9-11,14-16H,5-6H2/t9-,10+,11-
AGIYASGXFJSYSC-JGPRNRPPSA-N
O[C@H]1CN(C[C@@H](O)[C@H]1O)C1=CC(Br)=CC=C1
C11H14BrNO3
OC1CN(CC(O)C1O)C1=CC(Br)=CC=C1
null
(3R,4s,5S)-1-(3-bromophenyl)piperidine-3,4,5-triol
null
null
null
InChI=1S/C38H58N2O12/c1-38(2,3)52-37(42)40-13-15-44-17-19-46-21-23-48-25-27-50-29-28-49-26-24-47-22-20-45-18-16-43-14-12-39-36(41)51-30-35-33-10-6-4-8-31(33)32-9-5-7-11-34(32)35/h4-11,35H,12-30H2,1-3H3,(H,39,41)(H,40,42)
AGIYNUUQUHRTLG-UHFFFAOYSA-N
CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13
C38H58N2O12
CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13
tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
(9H-fluoren-9-yl)methyl N-(26-{[(tert-butoxy)carbonyl]amino}-3,6,9,12,15,18,21,24-octaoxahexacosan-1-yl)carbamate
null
null
null
InChI=1S/C22H27ClFNO/c1-15-5-4-6-16(2)25(15)14-18-11-17(13-23)7-9-20(18)21-12-19(26-3)8-10-22(21)24/h7-12,15-16H,4-6,13-14H2,1-3H3/t15-,16+
AGIYTWHTBQBIPH-IYBDPMFKSA-N
C[C@@H]1CCC[C@@H](N1CC2=C(C=CC(=C2)CCl)C3=C(C=CC(=C3)OC)F)C
C22H27ClFNO
CC1CCCC(N1CC2=C(C=CC(=C2)CCl)C3=C(C=CC(=C3)OC)F)C
(2S,6R)-1-[[5-(chloromethyl)-2-(2-fluoro-5-methoxyphenyl)phenyl]methyl]-2,6-dimethylpiperidine
(2R,6S)-1-{[4-(chloromethyl)-2'-fluoro-5'-methoxy-[1,1'-biphenyl]-2-yl]methyl}-2,6-dimethylpiperidine
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000041","CHEMONTID:0000185","CHEMONTID:0004742","CHEMONTID:0000138","CHEMONTID:0004113","CHEMONTID:0003980","CHEMONTID:0002673","CHEMONTID:0000128","CHEMONTID:0003899","CHEMONTID:0001100","CHEMONTID:0001031","CHEMONTID:0002239","CHEMONTID:0004139","CHEMONTID:000...
{"cn":1,"us":2}
null
InChI=1S/C25H28N8O3/c1-26-23-19-10-27-21(29-25(34)15-3-4-15)9-18(19)20(11-28-23)24-30-22-6-5-16(12-33(22)31-24)32-7-8-36-17(13-32)14-35-2/h5-6,9-12,15,17H,3-4,7-8,13-14H2,1-2H3,(H,26,28)(H,27,29,34)
AGIZNWBNHWJPIP-UHFFFAOYSA-N
CNC1=NC=C(C2=CC(=NC=C21)NC(=O)C3CC3)C4=NN5C=C(C=CC5=N4)N6CCOC(C6)COC
C25H28N8O3
CNC1=NC=C(C2=CC(=NC=C21)NC(=O)C3CC3)C4=NN5C=C(C=CC5=N4)N6CCOC(C6)COC
N-[5-[6-[2-(methoxymethyl)morpholin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide
N-(5-{6-[2-(methoxymethyl)morpholin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl}-8-(methylamino)-2,7-naphthyridin-3-yl)cyclopropanecarboxamide
null
null
null
InChI=1S/C22H17F3N4O4S2/c1-3-35(32,33)18-9-14(19-13(2)5-4-8-26-19)11-29(31)20(18)28-12-27-17-7-6-15(34-22(23,24)25)10-16(17)21(28)30/h4-12H,3H2,1-2H3
AGJBMXOZPIVCQH-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N2C=NC3=CC=C(SC(F)(F)F)C=C3C2=O)[N](=O)=CC(=C1)C1=C(C)C=CC=N1
C22H17F3N4O4S2
null
null
5'-(ethanesulfonyl)-3-methyl-6'-{4-oxo-6-[(trifluoromethyl)sulfanyl]-3,4-dihydroquinazolin-3-yl}-1'λ⁵-[2,3'-bipyridin]-1'-one
null
null
null
InChI=1S/C33H26ClN5O3/c1-20-6-5-15-38-31(20)39(19-22-10-9-21(2)35-16-22)33(41)29(32(38)40)26-8-4-7-25(30(26)42-3)23-11-13-27(36-17-23)24-12-14-28(34)37-18-24/h4-18H,19H2,1-3H3
AGJDCBAKUGYGPS-UHFFFAOYSA-N
COC1=C(C=CC=C1C1=CN=C(C=C1)C1=CN=C(Cl)C=C1)[C-]1C(=O)N2C=CC=C(C)C2=[N+](CC2=CN=C(C)C=C2)C1=O
C33H26ClN5O3
null
null
3-(3-{6'-chloro-[2,3'-bipyridin]-5-yl}-2-methoxyphenyl)-9-methyl-1-[(6-methylpyridin-3-yl)methyl]-2,4-dioxo-2H,3H,4H-pyrido[1,2-a]pyrimidin-1-ium-3-ide
null
null
null
InChI=1S/C34H39N9O5/c1-34(2,3)48-33(45)39-24(16-21-18-36-23-9-7-6-8-22(21)23)31(44)43-14-12-42(13-15-43)30-28-29(40-32(35)41-30)37-19-25(38-28)20-10-11-26(46-4)27(17-20)47-5/h6-11,17-19,24,36H,12-16H2,1-5H3,(H,39,45)(H2,35,37,40,41)/t24-/m0/s1
AGJFJXXEYYEJPT-DEOSSOPVSA-N
COC1=C(OC)C=C(C=C1)C1=NC2=C(N=C1)N=C(N)N=C2N1CCN(CC1)C(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)OC(C)(C)C
C34H39N9O5
COC1=C(OC)C=C(C=C1)C1=NC2=C(N=C1)N=C(N)N=C2N1CCN(CC1)C(=O)C(CC1=CNC2=CC=CC=C12)NC(=O)OC(C)(C)C
null
tert-butyl N-[(2S)-1-{4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-1-yl}-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
null
null
null
InChI=1S/C63H51NSi/c1-62(2)55-23-13-9-19-50(55)53-40-37-48(41-59(53)62)64(46-33-27-43(28-34-46)42-17-7-6-8-18-42)47-35-29-44(30-36-47)60-54-22-12-16-26-58(54)63(61(60)45-31-38-49(39-32-45)65(3,4)5)56-24-14-10-20-51(56)52-21-11-15-25-57(52)63/h6-41H,1-5H3
AGJOSQYWEBPXSI-UHFFFAOYSA-N
CC1(C)C2=CC=CC=C2C2=CC=C(C=C12)N(C1=CC=C(C=C1)C1=C(C2=CC=C(C=C2)[Si](C)(C)C)C2(C3=CC=CC=C3C3=CC=CC=C23)C2=CC=CC=C12)C1=CC=C(C=C1)C1=CC=CC=C1
C63H51NSi
null
null
N-{[1,1'-biphenyl]-4-yl}-9,9-dimethyl-N-(4-{2'-[4-(trimethylsilyl)phenyl]spiro[fluorene-9,1'-inden]-3'-yl}phenyl)-9H-fluoren-2-amine
null
null
null
InChI=1S/8C5H7N2.2Ag.2Au.2Pt/c8*1-4-3-5(2)7-6-4;;;;;;/h8*3H,1-2H3;;;;;;/q;;;;;;;;3*-1;+7;2*-2
AGJPRBUAMVPXRF-UHFFFAOYSA-N
CC1=CC(C)=[N]2[N-]1[Ag][N]1=C(C)C=C(C)[N-]1[Pt]13[N-]4C(C)=CC(C)=[N]4[Ag][N-]4C(C)=CC(C)=[N]4[Pt]2([N-]2C(C)=CC(C)=[N]2[Au][N-]2C(C)=CC(C)=[N]12)[N-]1C(C)=CC(C)=[N]1[Au+8][N-]1C(C)=CC(C)=[N]31
C40H56Ag2Au2N16Pt2
null
null
null
null
null
null
InChI=1S/C24H42N8O10/c1-5-11(2)19(32-20(37)12(3)25)23(40)31-15(10-33)22(39)29-13(4)21(38)28-8-17(35)27-9-18(36)30-14(24(41)42)6-7-16(26)34/h11-15,19,33H,5-10,25H2,1-4H3,(H2,26,34)(H,27,35)(H,28,38)(H,29,39)(H,30,36)(H,31,40)(H,32,37)(H,41,42)/t11-,12-,13-,14-,15-,19-/m0/s1
AGJXMIKQCKXQPN-XPIIOQNOSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)N[C@@H](CCC(N)=O)C(O)=O
C24H42N8O10
null
null
(2S)-2-(2-{2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-aminopropanamido]-3-methylpentanamido]-3-hydroxypropanamido]propanamido]acetamido}acetamido)-4-carbamoylbutanoic acid
null
null
null
InChI=1S/C9H13Cl2N3O4/c1-4(15)17-8-7(13-14-12)6(11)5(3-10)18-9(8)16-2/h5-9H,3H2,1-2H3/t5-,6+,7+,8-,9-/m1/s1
AGKBCQUEQOSLDL-QMGXLNLGSA-N
CO[C@@H]1O[C@H](CCl)[C@H](Cl)[C@H](N=[N+]=[N-])[C@H]1OC(C)=O
C9H13Cl2N3O4
COC1OC(CCl)C(Cl)C(N=[N+]=[N-])C1OC(C)=O
null
(2R,3R,4R,5R,6R)-4-azido-5-chloro-6-(chloromethyl)-2-methoxyoxan-3-yl acetate
null
null
null
InChI=1S/C18H19N5O2.ClH/c19-17-16-13(12-1-2-14-15(5-12)25-10-24-14)8-23(18(16)22-9-21-17)7-11-3-4-20-6-11;/h1-2,5,8-9,11,20H,3-4,6-7,10H2,(H2,19,21,22);1H/t11-;/m0./s1
AGKCHYBRXCDPFY-MERQFXBCSA-N
Cl.NC1=C2C(=CN(C[C@H]3CCNC3)C2=NC=N1)C1=CC=C2OCOC2=C1
C18H20ClN5O2
null
null
5-(2H-1,3-benzodioxol-5-yl)-7-{[(3S)-pyrrolidin-3-yl]methyl}-7H-pyrrolo[2,3-d]pyrimidin-4-amine hydrochloride
null
null
null
InChI=1S/C19H18ClN3O2S/c20-14-6-4-5-13(9-14)17-18(24)22-8-3-1-2-7-16(22)23(19(17)25)11-15-10-21-12-26-15/h4-6,9-10,12H,1-3,7-8,11H2
AGKCLIPCBOYMCR-UHFFFAOYSA-N
ClC1=CC=CC(=C1)[C-]1C(=O)N2CCCCCC2=[N+](CC2=CN=CS2)C1=O
C19H18ClN3O2S
null
null
3-(3-chlorophenyl)-2,4-dioxo-1-[(1,3-thiazol-5-yl)methyl]-2H,3H,4H,6H,7H,8H,9H,10H-pyrimido[1,2-a]azepin-1-ium-3-ide
null
null
null
InChI=1S/C19H15Cl2F3N2O2S/c1-9(25-18(27)16-17(19(22,23)24)26-10(2)29-16)8-28-15-13(20)7-11-5-3-4-6-12(11)14(15)21/h3-7,9H,8H2,1-2H3,(H,25,27)
AGKFZWKZEKJMLT-UHFFFAOYSA-N
CC(COC1=C(Cl)C2=C(C=CC=C2)C=C1Cl)NC(=O)C1=C(N=C(C)S1)C(F)(F)F
C19H15Cl2F3N2O2S
null
null
N-{1-[(1,3-dichloronaphthalen-2-yl)oxy]propan-2-yl}-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
null
null
null
InChI=1S/C24H16F3NO3/c1-11-8-14(24(25,26)27)6-7-15(11)18-21(29)19-17-9-16(23(31-17)20(19)22(18)30)13-4-2-12(10-28)3-5-13/h2-9,17,19-20,23,30H,1H3
AGKGMWRAJJACME-UHFFFAOYSA-N
CC1=C(C=CC(=C1)C(F)(F)F)C1=C(O)C2C3OC(C=C3C3=CC=C(C=C3)C#N)C2C1=O
C24H16F3NO3
CC1=C(C=CC(=C1)C(F)(F)F)C1=C(O)C2C3OC(C=C3C3=CC=C(C=C3)C#N)C2C1=O
null
4-{5-hydroxy-4-[2-methyl-4-(trifluoromethyl)phenyl]-3-oxo-10-oxatricyclo[5.2.1.0²,⁶]deca-4,8-dien-8-yl}benzonitrile
null
null
null
InChI=1S/2C17H14NP.CO.2Cl.Ru/c2*1-3-9-15(10-4-1)19(16-11-5-2-6-12-16)17-13-7-8-14-18-17;1-2;;;/h2*1-14H;;;;/q;;;2*-1;+2
AGKIDCZNHZWRQS-UHFFFAOYSA-N
[Cl-][Ru++]1([Cl-])(C#[O])([N]2=CC=CC=C2[P]1(C1=CC=CC=C1)C1=CC=CC=C1)[P](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=N1 |c:7,9,16,18,23,25,31,33,38,40,45,47,t:5,14,21,29,36,43,(6.45,3.52,;7.32,6.21,;8.99,3.92,;5.03,7.88,;3.61,7.88,;9.55,6.21,;11.49,5.1,;13.42,6.21,;13.42,8.45,;11.49,9.56,;9.55,8.45,;7.32,8.45,;4.75,9.93,;4.75,11...
C35H28Cl2N2OP2Ru
null
null
null
null
null
null
InChI=1S/C16H21ClN2O2/c1-10(2)19(11(3)4)16(21)15(20)18-8-7-12-9-13(17)5-6-14(12)18/h5-6,9-11H,7-8H2,1-4H3
AGKJCJUGCQXWRO-UHFFFAOYSA-N
CC(C)N(C(C)C)C(=O)C(=O)N1CCC2=CC(Cl)=CC=C12
C16H21ClN2O2
null
null
2-(5-chloro-2,3-dihydro-1H-indol-1-yl)-2-oxo-N,N-bis(propan-2-yl)acetamide
null
null
null
InChI=1S/C19H21N7O2/c1-18(2,17(27)24-19(3,12-21)14-5-8-28-11-14)26-10-13(9-20)15(25-26)16-22-6-4-7-23-16/h4,6-7,10,14H,5,8,11H2,1-3H3,(H,24,27)
AGKKDCZXCCUJJM-UHFFFAOYSA-N
CC(C)(N1C=C(C#N)C(=N1)C1=NC=CC=N1)C(=O)NC(C)(C#N)C1CCOC1
C19H21N7O2
null
null
N-[1-cyano-1-(oxolan-3-yl)ethyl]-2-[4-cyano-3-(pyrimidin-2-yl)-1H-pyrazol-1-yl]-2-methylpropanamide
null
null
null
InChI=1S/C20H20ClN3O7S/c1-31-20(26)8-9-23-17-6-4-15(11-14(17)3-7-19(23)25)22-32(29,30)12-13-2-5-18(24(27)28)16(21)10-13/h2,4-6,10-11,22H,3,7-9,12H2,1H3
AGKNDXHTYQMHQX-UHFFFAOYSA-N
COC(=O)CCN1C(=O)CCC2=CC(N[S](=O)(=O)CC3=CC(Cl)=C(C=C3)[N](=O)=O)=CC=C12
C20H20ClN3O7S
null
null
methyl 3-{6-[(3-chloro-4-nitrophenyl)methanesulfonamido]-2-oxo-1,2,3,4-tetrahydroquinolin-1-yl}propanoate
null
null
null
InChI=1S/C43H73N11O14S/c1-8-22(6)34(43(67)68)54-41(65)29(18-32(45)56)52-39(63)27(16-20(2)3)50-35(59)23(7)47-37(61)26(12-14-33(57)58)49-42(66)30(19-69)53-40(64)28(17-21(4)5)51-38(62)25(11-13-31(44)55)48-36(60)24-10-9-15-46-24/h20-30,34,46,69H,8-19H2,1-7H3,(H2,44,55)(H2,45,56)(H,47,61)(H,48,60)(H,49,66)(H,50,59)(H,51,62)...
AGKUMGSUBSETFE-NDAUJCLASA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1)C(O)=O
C43H73N11O14S
null
null
(2S,3S)-2-[(2S)-3-carbamoyl-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2S)-4-carbamoyl-2-{[(2S)-pyrrolidin-2-yl]formamido}butanamido]-4-methylpentanamido]-3-sulfanylpropanamido]-4-carboxybutanamido]propanamido]-4-methylpentanamido]propanamido]-3-methylpentanoic acid
null
null
null
InChI=1S/C9H15FO4/c1-4-9(10,7(11)13-5-2)8(12)14-6-3/h4-6H2,1-3H3
AGKXLOQGNAMZSQ-UHFFFAOYSA-N
CCOC(=O)C(F)(CC)C(=O)OCC
C9H15FO4
CCC(C(=O)OCC)(C(=O)OCC)F
diethyl 2-ethyl-2-fluoropropanedioate
1,3-diethyl 2-ethyl-2-fluoropropanedioate
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000346","CHEMONTID:0003001","CHEMONTID:0001238","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0001027"],"substituents":["Fatty acid ester","Dicarboxylic acid or derivatives","Alpha-halocarboxylic acid derivative","Alp...
{"ep":1,"us":1}
null
InChI=1S/C6H11NOS/c1-2-3-9-6-4-5(8)7-6/h6H,2-4H2,1H3,(H,7,8)
AGKYEDSAPUEBBU-UHFFFAOYSA-N
CCCSC1CC(=O)N1
C6H11NOS
CCCSC1CC(=O)N1
4-propylsulfanylazetidin-2-one
4-(propylsulfanyl)azetidin-2-one
null
null
null
InChI=1S/C17H16Cl2F2O3/c1-9-10(4-5-17(9,18)19)11-6-12(15(21)7-14(11)20)13(8-23-2)16(22)24-3/h6-8H,4-5H2,1-3H3/b13-8+
AGLDAAKMOIYWNP-MDWZMJQESA-N
CO\C=C(\C(=O)OC)C1=C(F)C=C(F)C(=C1)C1=C(C)C(Cl)(Cl)CC1
C17H16Cl2F2O3
null
null
methyl (2E)-2-[5-(3,3-dichloro-2-methylcyclopent-1-en-1-yl)-2,4-difluorophenyl]-3-methoxyprop-2-enoate
null
null
null
InChI=1S/C19H23NO3S/c1-18(2,3)14-6-5-7-15(12-14)19(9-11-23-19)16-8-10-20-13-17(16)24(4,21)22/h5-8,10,12-13H,9,11H2,1-4H3
AGLDLAAVRHJRER-UHFFFAOYSA-N
CC(C)(C)C1=CC=CC(=C1)C1(CCO1)C1=CC=NC=C1[S](C)(=O)=O
C19H23NO3S
null
null
4-[2-(3-tert-butylphenyl)oxetan-2-yl]-3-methanesulfonylpyridine
null
null
null
InChI=1S/C32H28O5Si/c1-35-21-17-18-27-26(19-21)28(29(33)20-11-5-4-6-12-20)31(37-38(27,2)3)32(34)36-30-24-15-9-7-13-22(24)23-14-8-10-16-25(23)30/h4-19,28,30-31H,1-3H3/t28-,31+/m1/s1
AGLDWVGAXOESLQ-MVSFAKPFSA-N
COC1=CC=C2C(=C1)[C@@H]([C@H](O[Si]2(C)C)C(=O)OC1C2=CC=CC=C2C2=CC=CC=C12)C(=O)C1=CC=CC=C1
C32H28O5Si
COC1=CC2=C(C=C1)[Si](OC(C2C(=O)C3=CC=CC=C3)C(=O)OC4C5=CC=CC=C5C6=CC=CC=C46)(C)C
9H-fluoren-9-yl (3S,4S)-4-benzoyl-6-methoxy-1,1-dimethyl-3,4-dihydro-2,1-benzoxasiline-3-carboxylate
9H-fluoren-9-yl (3S,4S)-4-benzoyl-6-methoxy-1,1-dimethyl-3,4-dihydro-1H-2,1-benzoxasiline-3-carboxylate
{"alternativeParents":["CHEMONTID:0004298","CHEMONTID:0001115","CHEMONTID:0000321","CHEMONTID:0003671","CHEMONTID:0000138","CHEMONTID:0003196","CHEMONTID:0000128","CHEMONTID:0001238","CHEMONTID:0004140","CHEMONTID:0004445","CHEMONTID:0003998","CHEMONTID:0001137","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"...
null
null
InChI=1S/C10H9F3O4S/c11-7-2-8-6(1-5(7)3-14)10(12,13)9(15)4-18(8,16)17/h1-2,9,14-15H,3-4H2
AGLIUEPWBAPPAU-UHFFFAOYSA-N
OCC1=C(F)C=C2C(=C1)C(F)(F)C(O)C[S]2(=O)=O
C10H9F3O4S
C1C(C(C2=C(S1(=O)=O)C=C(C(=C2)CO)F)(F)F)O
4,4,7-trifluoro-6-(hydroxymethyl)-1,1-dioxo-2,3-dihydrothiochromen-3-ol
4,4,7-trifluoro-3-hydroxy-6-(hydroxymethyl)-3,4-dihydro-2H-1λ⁶-benzothiopyran-1,1-dione
null
null
null
InChI=1S/C6H10O2/c1-4-5(2)8-6(3)7/h1,5-7H,2-3H3
AGLJPFLQNOKNCE-UHFFFAOYSA-N
CC(C#C)OC(C)O
C6H10O2
CC(C#C)OC(C)O
1-but-3-yn-2-yloxyethanol
1-(but-3-yn-2-yloxy)ethan-1-ol
null
null
null
InChI=1S/C15H11ClN2O2/c1-17-14-8-10(9-19)6-7-13(14)18(15(17)20)12-5-3-2-4-11(12)16/h2-9H,1H3
AGLKDANGUDNXCL-UHFFFAOYSA-N
CN1C2=C(C=CC(=C2)C=O)N(C1=O)C3=CC=CC=C3Cl
C15H11ClN2O2
CN1C2=C(C=CC(=C2)C=O)N(C1=O)C3=CC=CC=C3Cl
1-(2-chlorophenyl)-3-methyl-2-oxobenzimidazole-5-carbaldehyde
1-(2-chlorophenyl)-3-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carbaldehyde
{"alternativeParents":["CHEMONTID:0002327","CHEMONTID:0001099","CHEMONTID:0003213","CHEMONTID:0002311","CHEMONTID:0001030","CHEMONTID:0004144","CHEMONTID:0000517","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000330","intermediateNodes":[...
{"de":1,"ep":1,"jp":1,"us":2,"wo":1}
null
InChI=1S/C26H38N2O/c1-3-5-7-9-10-11-13-23-19-28-25(20-27-23)21-15-16-26-22(17-21)18-24(29-26)14-12-8-6-4-2/h15-17,19-20,24H,3-14,18H2,1-2H3
AGLRTZLGSSWLLQ-UHFFFAOYSA-N
CCCCCCCCC1=CN=C(C=N1)C1=CC=C2OC(CCCCCC)CC2=C1
C26H38N2O
null
null
2-(2-hexyl-2,3-dihydro-1-benzofuran-5-yl)-5-octylpyrazine
null
null
null
InChI=1S/C11H18N2OS/c1-3-4-5-6-7-8(2)9-10(14)13-11(12)15-9/h3-7H2,1-2H3,(H2,12,13,14)
AGLVMYYZEMBDME-UHFFFAOYSA-N
CCCCCCC(C)=C1SC(N)=NC1=O
C11H18N2OS
null
null
2-amino-5-(octan-2-ylidene)-4,5-dihydro-1,3-thiazol-4-one
null
null
null
InChI=1S/C19H23ClN4/c1-3-24(4-2)12-11-21-19-15-7-5-6-8-16(15)22-18-13-14(20)9-10-17(18)23-19/h5-10,13,22H,3-4,11-12H2,1-2H3,(H,21,23)
AGLVUHNSXGMYGL-UHFFFAOYSA-N
CCN(CC)CCNC1=NC2=CC=C(Cl)C=C2NC2=CC=CC=C12
C19H23ClN4
null
null
5-chloro-N-[2-(diethylamino)ethyl]-2,9-diazatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,9,11,13-heptaen-10-amine
null
null
null
InChI=1S/C22H30Cl2N4O/c1-14(2)15(3)8-9-18-19(22(24)27-26-21(18)23)20-16(4)12-17(13-25-20)29-11-7-10-28(5)6/h8-9,12-15H,7,10-11H2,1-6H3
AGLXMBNMSFISCC-UHFFFAOYSA-N
CC(C)C(C)C=CC1=C(Cl)N=NC(Cl)=C1C1=C(C)C=C(OCCCN(C)C)C=N1
C22H30Cl2N4O
CC(C)C(C)C=CC1=C(Cl)N=NC(Cl)=C1C1=C(C)C=C(OCCCN(C)C)C=N1
null
[3-({6-[3,6-dichloro-5-(3,4-dimethylpent-1-en-1-yl)pyridazin-4-yl]-5-methylpyridin-3-yl}oxy)propyl]dimethylamine
null
null
null
InChI=1S/C23H24N6O3/c1-15-5-3-7-28-20(15)25-21-18(23(28)31)13-17(22(30)27-10-8-26(2)9-11-27)19(24)29(21)14-16-6-4-12-32-16/h3-7,12-13,24H,8-11,14H2,1-2H3/p+2
AGLYZAUVENWCIM-UHFFFAOYSA-P
[H+].CN1CCN(CC1)C(=O)C1=C(N)[N+](CC2=CC=CO2)=C2N=C3N(C=CC=C3C)C(=O)C2=C1
C23H26N6O3
CC1=C2NC3=[N+](C(=C(C=C3C(=O)[N+]2=CC=C1)C(=O)N4CCN(CC4)C)N)CC5=CC=CO5
2-amino-1-(furan-2-ylmethyl)-10-methyl-3-(4-methylpiperazine-1-carbonyl)-11H-dipyrido[2,5-b:1',2'-e]pyrimidine-1,6-diium-5-one
hydrogen 6-amino-7-[(furan-2-yl)methyl]-11-methyl-5-(4-methylpiperazine-1-carbonyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.0³,⁸]tetradeca-3,5,7,9,11,13-hexaen-7-ium
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0001322","CHEMONTID:0000291","CHEMONTID:0000283","CHEMONTID:0003358","CHEMONTID:0004152","CHEMONTID:0001764","CHEMONTID:0003890","CHEMONTID:0001664","CHEMONTID:0000076","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0000347","CHEMONTID:0000160","CHEMONTID:000...
null
null
InChI=1S/C17H11Cl3/c18-17(19,20)16-11-14-9-5-4-8-13(14)10-15(16)12-6-2-1-3-7-12/h1-11H
AGMAHWNFIZJZNO-UHFFFAOYSA-N
ClC(Cl)(Cl)C1=CC2=C(C=CC=C2)C=C1C1=CC=CC=C1
C17H11Cl3
null
null
2-phenyl-3-(trichloromethyl)naphthalene
null
null
null
InChI=1S/C23H41NO13/c1-12(26)24-16-19(31)18(30)14(11-35-23-21(33)20(32)17(29)13(10-25)36-23)37-22(16)34-9-7-5-3-2-4-6-8-15(27)28/h13-14,16-23,25,29-33H,2-11H2,1H3,(H,24,26)(H,27,28)/t13-,14-,16-,17+,18-,19-,20+,21-,22-,23+/m1/s1
AGMAQPARJDWWQE-AGMZHRPHSA-N
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)O[C@H]1OCCCCCCCCC(O)=O
C23H41NO13
CC(=O)NC1C(O)C(O)C(COC2OC(CO)C(O)C(O)C2O)OC1OCCCCCCCCC(O)=O
null
9-{[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}nonanoic acid
null
null
null
InChI=1S/C22H22N2O3S/c1-28(26,27)24(17-19-10-6-3-7-11-19)21-14-12-20(13-15-21)22(25)23-16-18-8-4-2-5-9-18/h2-15H,16-17H2,1H3,(H,23,25)
AGMBOWLKHLHECT-UHFFFAOYSA-N
CS(=O)(=O)N(CC1=CC=CC=C1)C2=CC=C(C=C2)C(=O)NCC3=CC=CC=C3
C22H22N2O3S
CS(=O)(=O)N(CC1=CC=CC=C1)C2=CC=C(C=C2)C(=O)NCC3=CC=CC=C3
N-benzyl-4-[benzyl(methylsulfonyl)amino]benzamide
N-benzyl-4-(N-benzylmethanesulfonamido)benzamide
{"alternativeParents":["CHEMONTID:0000038","CHEMONTID:0000321","CHEMONTID:0001585","CHEMONTID:0004439","CHEMONTID:0003137","CHEMONTID:0001663","CHEMONTID:0004557","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0003469","intermediateNodes":["CHEMONTID:0000178"]...
null
null
InChI=1S/C26H29FN6O2/c1-15-12-26(14-33(15)25(34)16(2)19-11-22(35-4)30-13-21(19)27)7-6-18-10-20(17(3)31-23(18)32-26)24-28-8-5-9-29-24/h5,8-11,13,15-16H,6-7,12,14H2,1-4H3,(H,31,32)/t15-,16+,26+/m0/s1
AGMBWQMVDNQRJS-SBKBGZGTSA-N
C[C@H]1C[C@]2(CCC3=CC(=C(N=C3N2)C)C4=NC=CC=N4)CN1C(=O)[C@H](C)C5=CC(=NC=C5F)OC
C26H29FN6O2
CC1CC2(CCC3=CC(=C(N=C3N2)C)C4=NC=CC=N4)CN1C(=O)C(C)C5=CC(=NC=C5F)OC
(2R)-1-[(2R,2'S)-2',7-dimethyl-6-pyrimidin-2-ylspiro[3,4-dihydro-1H-1,8-naphthyridine-2,4'-pyrrolidine]-1'-yl]-2-(5-fluoro-2-methoxypyridin-4-yl)propan-1-one
(2R)-1-[(2R,5'S)-5',7-dimethyl-6-(pyrimidin-2-yl)-3,4-dihydro-1H-spiro[1,8-naphthyridine-2,3'-pyrrolidin]-1'-yl]-2-(5-fluoro-2-methoxypyridin-4-yl)propan-1-one
null
null
null
InChI=1S/C32H48N8O7.FH/c1-18(2)21-12-11-19(3)16-32(21)30(47)39-22(10-7-13-35-31(33)34)27(44)36-17-25(41)37-24(15-26(42)43)28(45)38-23(29(46)40-32)14-20-8-5-4-6-9-20;/h4-6,8-9,18-19,21-24H,7,10-17H2,1-3H3,(H,36,44)(H,37,41)(H,38,45)(H,39,47)(H,40,46)(H,42,43)(H4,33,34,35);1H/t19-,21+,22-,23+,24-,32?;/m0./s1
AGMDPYLTIRAUJU-SGFJUEGSSA-N
F.CC(C)[C@H]1CC[C@H](C)CC11NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC1=O
C32H49FN8O7
F.CC(C)C1CCC(C)CC11NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC(O)=O)NC(=O)CNC(=O)C(CCCNC(N)=N)NC1=O
null
2-[(1R,4S,9R,12S,18S)-9-benzyl-18-(3-carbamimidamidopropyl)-4-methyl-8,11,14,17,20-pentaoxo-1-(propan-2-yl)-7,10,13,16,19-pentaazaspiro[5.14]icosan-12-yl]acetic acid hydrofluoride
null
null
null
InChI=1S/C21H14BrF3N6OS/c1-26-19(32)12-7-6-11-4-2-8-27-16(11)17(12)29-20(33)14-10-15(21(23,24)25)30-31(14)18-13(22)5-3-9-28-18/h2-10H,1H3,(H,26,32)(H,29,33)
AGMFIZASVXNBNQ-UHFFFAOYSA-N
CNC(=O)C1=C(NC(=S)C2=CC(=NN2C2=C(Br)C=CC=N2)C(F)(F)F)C2=C(C=CC=N2)C=C1
C21H14BrF3N6OS
null
null
8-[1-(3-bromopyridin-2-yl)-3-(trifluoromethyl)-1H-pyrazole-5-thioamido]-N-methylquinoline-7-carboxamide
null
null
null
InChI=1S/C20H17ClF2IN3O3/c1-11-7-12(16-9-18(21)27(2)26-16)4-6-17(11)29-10-13-3-5-14(24)8-15(13)25-20(28)30-19(22)23/h3-9,19H,10H2,1-2H3,(H,25,28)
AGMFTUNUPIAHFG-UHFFFAOYSA-N
CN1N=C(C=C1Cl)C1=CC(C)=C(OCC2=C(NC(=O)OC(F)F)C=C(I)C=C2)C=C1
C20H17ClF2IN3O3
null
null
difluoromethyl N-(2-{[4-(5-chloro-1-methyl-1H-pyrazol-3-yl)-2-methylphenoxy]methyl}-5-iodophenyl)carbamate
null
null
null
InChI=1S/C23H20N2O3.2C2H4O2.Pd/c26-19-15-27-22-11-5-1-7-17(22)13-24-20-9-3-4-10-21(20)25-14-18-8-2-6-12-23(18)28-16-19;2*1-2(3)4;/h1-14,19,26H,15-16H2;2*1H3,(H,3,4);/q;;;+2/p-2
AGMHVAIMQNPKLG-UHFFFAOYSA-L
CC([O-])=O.OC1C[O]2C3=CC=CC=C3C=[N]3C4=CC=CC=C4[N]4=CC5=CC=CC=C5[O](C1)[Pd++]234 |c:9,11,18,20,27,29,t:7,14,16,23,25,(4.42,2.31,;5.76,1.54,;7.09,2.31,;5.76,,;5.76,14.05,;5.76,12.51,;7.17,11.83,;7.04,10.39,;8.49,10.36,;9.49,11.53,;11,11.25,;11.51,9.8,;10.51,8.63,;9.01,8.88,;8.17,7.56,;6.75,7.86,;6.58,6.52,;7.26,5.18,;6....
C27H26N2O7Pd
null
null
null
null
null
null
InChI=1S/C34H27F7N4O3/c1-3-29(45(46)47)31-30(24-8-6-22(7-9-24)23-10-15-27(16-11-23)48-34(39,40)41)42-43-32(28-17-14-26(35)18-20(28)2)44(31)19-21-4-12-25(13-5-21)33(36,37)38/h4-18,29,31H,3,19H2,1-2H3
AGMSSJNGVHTMED-UHFFFAOYSA-N
CCC(C1N(CC2=CC=C(C=C2)C(F)(F)F)C(=NN=C1C1=CC=C(C=C1)C1=CC=C(OC(F)(F)F)C=C1)C1=C(C)C=C(F)C=C1)[N](=O)=O
C34H27F7N4O3
CCC(C1N(CC2=CC=C(C=C2)C(F)(F)F)C(=NN=C1C1=CC=C(C=C1)C1=CC=C(OC(F)(F)F)C=C1)C1=C(C)C=C(F)C=C1)N(=O)=O
null
3-(4-fluoro-2-methylphenyl)-5-(1-nitropropyl)-6-[4'-(trifluoromethoxy)-[1,1'-biphenyl]-4-yl]-4-{[4-(trifluoromethyl)phenyl]methyl}-4,5-dihydro-1,2,4-triazine
null
null
null
InChI=1S/C15H24O4/c1-9(2)11-8-14(18)15(4,19)6-5-12(16)10(3)7-13(11)17/h7,12,14,16,18-19H,5-6,8H2,1-4H3/b10-7-/t12-,14+,15-/m0/s1
AGMVUQMPIYDZOG-LSLMRWIDSA-N
C/C/1=C/C(=O)C(=C(C)C)C[C@H]([C@@](CC[C@@H]1O)(C)O)O
C15H24O4
CC1=CC(=O)C(=C(C)C)CC(C(CCC1O)(C)O)O
(2Z,4S,7S,8R)-4,7,8-trihydroxy-3,7-dimethyl-10-propan-2-ylidenecyclodec-2-en-1-one
(2Z,4S,7S,8R)-4,7,8-trihydroxy-3,7-dimethyl-10-(propan-2-ylidene)cyclodec-2-en-1-one
{"alternativeParents":["CHEMONTID:0001670","CHEMONTID:0001661","CHEMONTID:0003487","CHEMONTID:0002286","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002456","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic homomonocyclic compounds","subclass":"CHEMONTID:0001550"...
null
HEYNEANONE A
InChI=1S/C18H26O3/c1-4-5-6-7-8-15(3)21-18(20)14(2)13-16-9-11-17(19)12-10-16/h9-13,15,19H,4-8H2,1-3H3/b14-13+
AGNBHAPRVKXJMW-BUHFOSPRSA-N
CCCCCCC(C)OC(=O)/C(=C/C1=CC=C(C=C1)O)/C
C18H26O3
CCCCCCC(C)OC(=O)C(=CC1=CC=C(C=C1)O)C
octan-2-yl (E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoate
octan-2-yl (2E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoate
null
{"us":1}
null
InChI=1S/C28H46N4O/c1-21(2)24-9-7-10-25(22(3)4)26(24)32-18-16-31(17-19-32)15-6-5-8-23-20-28(27(33)30-23)11-13-29-14-12-28/h7,9-10,21-23,29H,5-6,8,11-20H2,1-4H3,(H,30,33)
AGNCGILAKGNZPG-UHFFFAOYSA-N
CC(C)C1=CC=CC(C(C)C)=C1N1CCN(CCCCC2CC3(CCNCC3)C(=O)N2)CC1
C28H46N4O
null
null
3-(4-{4-[2,6-bis(propan-2-yl)phenyl]piperazin-1-yl}butyl)-2,8-diazaspiro[4.5]decan-1-one
null
null
null
InChI=1S/C48H30N4/c1-2-14-31(15-3-1)32-17-12-18-34(28-32)45-46(50-41-24-8-7-23-40(41)49-45)35-19-13-20-36(29-35)51-43-26-10-11-27-44(43)52-42-25-9-6-22-38(42)39-30-33-16-4-5-21-37(33)47(51)48(39)52/h1-30H
AGNGOQNASIMNLG-UHFFFAOYSA-N
C1=CC=C(C=C1)C1=CC=CC(=C1)C1=NC2=C(C=CC=C2)N=C1C1=CC=CC(=C1)N1C2=CC=CC=C2N2C3=CC=CC=C3C3=CC4=CC=CC=C4C1=C23
C48H30N4
null
null
15-[3-(3-{[1,1'-biphenyl]-3-yl}quinoxalin-2-yl)phenyl]-8,15-diazahexacyclo[14.7.1.0²,⁷.0⁸,²⁴.0⁹,¹⁴.0¹⁷,²²]tetracosa-1(23),2,4,6,9,11,13,16(24),17,19,21-undecaene
null
null
null
InChI=1S/C19H15ClF4N4O4/c1-28(8-12-11(21)6-10(20)7-25-12)17(29)15-13(30-2)4-9(5-14(15)31-3)16-26-18(32-27-16)19(22,23)24/h4-7H,8H2,1-3H3
AGNHCQKQHDDEQZ-UHFFFAOYSA-N
COC1=CC(=CC(OC)=C1C(=O)N(C)CC1=C(F)C=C(Cl)C=N1)C1=NOC(=N1)C(F)(F)F
C19H15ClF4N4O4
null
null
N-[(5-chloro-3-fluoropyridin-2-yl)methyl]-2,6-dimethoxy-N-methyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
null
null
null
InChI=1S/C39H52N2O8/c1-9-12-25(3)41(28-14-11-13-26(10-2)21-28)38(45)39(4,5)40-24-31(27-15-18-32(47-7)34(22-27)48-8)35(37(43)44)36(40)30-17-16-29(46-6)23-33(30)49-20-19-42/h11,13-18,21-23,25,31,35-36,42H,9-10,12,19-20,24H2,1-8H3,(H,43,44)/t25?,31-,35-,36+/m1/s1
AGNIZEAMVSPUNI-BOTBDKBQSA-N
CCCC(C)N(C(=O)C(C)(C)N1C[C@@H]([C@H]([C@@H]1C1=C(OCCO)C=C(OC)C=C1)C(O)=O)C1=CC(OC)=C(OC)C=C1)C1=CC(CC)=CC=C1
C39H52N2O8
CCCC(C)N(C(=O)C(C)(C)N1CC(C(C1C1=C(OCCO)C=C(OC)C=C1)C(O)=O)C1=CC(OC)=C(OC)C=C1)C1=CC(CC)=CC=C1
null
(2R,3R,4S)-4-(3,4-dimethoxyphenyl)-1-{1-[(3-ethylphenyl)(pentan-2-yl)carbamoyl]-1-methylethyl}-2-[2-(2-hydroxyethoxy)-4-methoxyphenyl]pyrrolidine-3-carboxylic acid
null
null
null
InChI=1S/C48H52B2N2/c1-45(2,3)29-15-19-32(20-16-29)51-39-24-21-33-34-26-30(46(4,5)6)17-22-37(34)52-38-23-18-31(47(7,8)9)27-36(38)50(43(39)44(33)52)35-14-13-25-49-41(48(10,11)12)28-40(51)42(35)49/h13-28H,1-12H3
AGNMMYVGENYLRR-UHFFFAOYSA-N
CC(C)(C)C1=CC2=C3B1C=CC=C3B1C3=CC(=CC=C3N3C4=CC=C(C=C4C4=C3C1=C(C=C4)N2C1=CC=C(C=C1)C(C)(C)C)C(C)(C)C)C(C)(C)C
C48H52B2N2
null
null
4,12,21-tri-tert-butyl-24-(4-tert-butylphenyl)-8,24-diaza-15,20-diboraoctacyclo[13.12.2.1¹⁶,²⁰.0²,⁷.0⁸,²⁸.0⁹,¹⁴.0²⁵,²⁹.0²³,³⁰]triaconta-1(28),2,4,6,9,11,13,16,18,21,23(30),25(29),26-tridecaene
null
null
null
InChI=1S/C27H29N5O4/c1-27(2)12-21(33)23(22(34)13-27)24(35)20-15-30-25(17-9-7-16(14-28)8-10-17)32(26(20)36)19-6-4-3-5-18(11-19)31-29/h7-10,15,19,33H,3-6,11-13,29H2,1-2H3
AGNNALHEZAOWPR-UHFFFAOYSA-N
CC1(C)CC(O)=C(C(=O)C2=CN=C(N(C3CCCCC(C3)=NN)C2=O)C2=CC=C(C=C2)C#N)C(=O)C1
C27H29N5O4
null
null
4-[1-(3-hydrazinylidenecycloheptyl)-5-(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-ene-1-carbonyl)-6-oxo-1,6-dihydropyrimidin-2-yl]benzonitrile
null
null
null
InChI=1S/C17H30O3/c1-11-9-13(18)15(5)12(2)10-17(19-7-8-20-17)14(3,4)16(11,15)6/h11-13,18H,7-10H2,1-6H3/t11-,12+,13?,15+,16+/m0/s1
AGNNFMCMBQCEBR-GJAFHOHRSA-N
C[C@H]1CC(O)[C@@]2(C)[C@H](C)CC3(OCCO3)C(C)(C)[C@@]12C
C17H30O3
null
null
(3'S,3'aS,7'R,7'aS)-3',3'a,4',4',7',7'a-hexamethyl-octahydrospiro[1,3-dioxolane-2,5'-inden]-1'-ol
null
null
null
InChI=1S/C40H24N2O/c1-3-11-25(12-4-1)35-24-36(42-40(41-35)26-13-5-2-6-14-26)27-19-20-32-34(23-27)29-16-8-7-15-28(29)31-21-22-33-30-17-9-10-18-37(30)43-39(33)38(31)32/h1-24H
AGNQVLWHZKBVPV-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=CC(=NC(=N2)C3=CC=CC=C3)C4=CC5=C(C=C4)C6=C(C=CC7=C6OC8=CC=CC=C78)C9=CC=CC=C95
C40H24N2O
C1=CC=C(C=C1)C2=CC(=NC(=N2)C3=CC=CC=C3)C4=CC5=C(C=C4)C6=C(C=CC7=C6OC8=CC=CC=C78)C9=CC=CC=C95
4-(16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaen-10-yl)-2,6-diphenylpyrimidine
4-{16-oxahexacyclo[12.11.0.0²,⁷.0⁸,¹³.0¹⁵,²³.0¹⁷,²²]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-10-yl}-2,6-diphenylpyrimidine
null
null
null
InChI=1S/C23H21ClF2N6O3/c1-13(2)15-6-5-7-18(32-23(33)30(3)28-29-32)17(15)12-35-19-9-8-14(10-16(19)21(25)26)31-11-20(24)27-22(31)34-4/h5-11,21H,1,12H2,2-4H3
AGNUNUZUAJGCKM-UHFFFAOYSA-N
COC1=NC(Cl)=CN1C1=CC(C(F)F)=C(OCC2=C(C=CC=C2C(C)=C)N2N=NN(C)C2=O)C=C1
C23H21ClF2N6O3
null
null
1-(2-{[4-(4-chloro-2-methoxy-1H-imidazol-1-yl)-2-(difluoromethyl)phenoxy]methyl}-3-(prop-1-en-2-yl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C23H48N2O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20(26)21(27)19(18-24)25-22(28)23(2,3)4/h19-21,26-27H,5-18,24H2,1-4H3,(H,25,28)/t19-,20+,21-/m0/s1
AGOCUEJURQLGGZ-HBMCJLEFSA-N
CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CN)NC(=O)C(C)(C)C)O)O
C23H48N2O3
CCCCCCCCCCCCCCC(C(C(CN)NC(=O)C(C)(C)C)O)O
N-[(2S,3S,4R)-1-amino-3,4-dihydroxyoctadecan-2-yl]-2,2-dimethylpropanamide
N-[(2S,3S,4R)-1-amino-3,4-dihydroxyoctadecan-2-yl]-2,2-dimethylpropanamide
{"alternativeParents":["CHEMONTID:0001663","CHEMONTID:0001661","CHEMONTID:0000347","CHEMONTID:0002467","CHEMONTID:0003940","CHEMONTID:0000469","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0001852","intermediateNodes":["CHEMONTID:0002460"],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphat...
null
null
InChI=1S/C20H17Cl2F3N2O2/c21-14-7-12(8-15(22)9-14)16-5-6-26-18(28)17(16)19(29)27-10-11-1-3-13(4-2-11)20(23,24)25/h1-4,7-9,16-17H,5-6,10H2,(H,26,28)(H,27,29)
AGOCZUSGTRSUEY-UHFFFAOYSA-N
FC(F)(F)C1=CC=C(CNC(=O)C2C(CCNC2=O)C2=CC(Cl)=CC(Cl)=C2)C=C1
C20H17Cl2F3N2O2
null
null
4-(3,5-dichlorophenyl)-2-oxo-N-{[4-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
null
null
null
InChI=1S/C19H20F3N5O/c1-26-10-13(16-14-4-6-23-17(14)25-11-24-16)8-15(26)18(28)27(9-12-2-3-12)7-5-19(20,21)22/h4,6,8,10-12H,2-3,5,7,9H2,1H3,(H,23,24,25)
AGONYOXBNYWYOY-UHFFFAOYSA-N
CN1C=C(C=C1C(=O)N(CCC(F)(F)F)CC1CC1)C1=C2C=CNC2=NC=N1
C19H20F3N5O
CN1C=C(C=C1C(=O)N(CCC(F)(F)F)CC2CC2)C3=C4C=CNC4=NC=N3
N-(cyclopropylmethyl)-1-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(3,3,3-trifluoropropyl)pyrrole-2-carboxamide
N-(cyclopropylmethyl)-1-methyl-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-N-(3,3,3-trifluoropropyl)-1H-pyrrole-2-carboxamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002556","CHEMONTID:0004817","CHEMONTID:0000075","CHEMONTID:0002809","CHEMONTID:0001664","CHEMONTID:0004144","CHEMONTID:0002452","CHEMONTID:0000347","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:000...
{"us":5}
null
InChI=1S/C20H16F5N7O3S/c1-26-36(34,35)19-17(31-6-7-32-14(18(31)33)9-13(28-32)16(21)22)27-15-8-12(3-5-30(15)19)29-4-2-11(10-29)20(23,24)25/h2-5,8-10,16,26H,6-7H2,1H3
AGOPRIZMYWVGPH-UHFFFAOYSA-N
CN[S](=O)(=O)C1=C(N=C2C=C(C=CN12)N1C=CC(=C1)C(F)(F)F)N1CCN2N=C(C=C2C1=O)C(F)F
C20H16F5N7O3S
null
null
2-[2-(difluoromethyl)-4-oxo-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]-N-methyl-7-[3-(trifluoromethyl)-1H-pyrrol-1-yl]imidazo[1,2-a]pyridine-3-sulfonamide
null
null
null
InChI=1S/C32HF11N6/c33-12-1-13(34)26(37)27(38)18(12)21-16-10(6-48)24(35)15(9(4-46)5-47)20(16)22(23-28(39)30(41)32(43)31(42)29(23)40)17-11(7-49)25(36)14(19(17)21)8(2-44)3-45/h1H
AGOXHTZBRDYEIE-UHFFFAOYSA-N
FC1=C(C#N)C2=C(C1=C(C#N)C#N)C(=C1C(C#N)=C(F)C(=C(C#N)C#N)C1=C2C1=C(F)C(F)=C(F)C(F)=C1F)C1=C(F)C(F)=C(F)C=C1F
C32HF11N6
FC1=C(C#N)C2=C(C1=C(C#N)C#N)C(=C1C(C#N)=C(F)C(=C(C#N)C#N)C1=C2C1=C(F)C(F)=C(F)C(F)=C1F)C1=C(F)C(F)=C(F)C=C1F
null
3,7-bis(dicyanomethylidene)-2,6-difluoro-4-(2,3,4,5,6-pentafluorophenyl)-8-(2,3,4,6-tetrafluorophenyl)-3,7-dihydro-s-indacene-1,5-dicarbonitrile
null
null
null
InChI=1S/C23H19F2N3O5/c1-3-8-32-20(29)10-17(15-6-4-14(11-26)5-7-15)19(12-27)16-9-18(22(30)31-2)21(28-13-16)33-23(24)25/h3-7,9,13,17,19,23H,1,8,10H2,2H3/t17-,19-/m1/s1
AGOZKIIBCZUQEL-NJPLCYPESA-N
COC(=O)C1=CC(=CN=C1OC(F)F)[C@@H](C#N)[C@H](CC(=O)OCC=C)C1=CC=C(C=C1)C#N
C23H19F2N3O5
null
null
methyl 5-[(1S,2S)-1-cyano-2-(4-cyanophenyl)-4-oxo-4-(prop-2-en-1-yloxy)butyl]-2-(difluoromethoxy)pyridine-3-carboxylate
null
null
null
InChI=1S/C28H25N3O6S/c32-25(31-35-17-18-9-2-1-3-10-18)27(36-26(33)23-15-8-16-38-23)37-28(34)30-24-19-11-4-6-13-21(19)29-22-14-7-5-12-20(22)24/h1-4,6,8-11,13,15-16,27H,5,7,12,14,17H2,(H,31,32)(H,29,30,34)
AGPBZOOAMDRMQP-UHFFFAOYSA-N
O=C(NC1=C2CCCCC2=NC2=CC=CC=C12)OC(OC(=O)C1=CC=CS1)C(=O)NOCC1=CC=CC=C1
C28H25N3O6S
null
null
[(benzyloxy)carbamoyl]({[(1,2,3,4-tetrahydroacridin-9-yl)carbamoyl]oxy})methyl thiophene-2-carboxylate
null
null
null
InChI=1S/C27H30ClN5O6S/c1-17-14-33(18(2)16-34)27(36)21-5-4-6-22(31-26(35)23-13-29-11-12-30-23)25(21)39-24(17)15-32(3)40(37,38)20-9-7-19(28)8-10-20/h4-13,17-18,24,34H,14-16H2,1-3H3,(H,31,35)/t17-,18+,24-/m1/s1
AGPDYOVTRYRASD-NXMSCROESA-N
C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC=CN=C3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl)[C@@H](C)CO
C27H30ClN5O6S
CC1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC=CN=C3)OC1CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl)C(C)CO
N-[(2S,3R)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyrazine-2-carboxamide
N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[(N-methyl4-chlorobenzenesulfonamido)methyl]-6-oxo-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-10-yl]pyrazine-2-carboxamide
{"alternativeParents":["CHEMONTID:0002085","CHEMONTID:0004233","CHEMONTID:0004817","CHEMONTID:0000128","CHEMONTID:0001099","CHEMONTID:0001585","CHEMONTID:0001030","CHEMONTID:0001664","CHEMONTID:0003137","CHEMONTID:0004144","CHEMONTID:0002452","CHEMONTID:0001663","CHEMONTID:0000347","CHEMONTID:0000160","CHEMONTID:000414...
null
null
InChI=1S/C24H29Cl2N5O6/c1-12-18(25)19(26)20(28-12)22(35)30-15-6-5-13(21(34)27-10-17(32)33)9-16(15)31-8-7-14(11-31)29-23(36)37-24(2,3)4/h5-6,9,14,28H,7-8,10-11H2,1-4H3,(H,27,34)(H,29,36)(H,30,35)(H,32,33)/t14-/m0/s1
AGPFXJMGUKEPBM-AWEZNQCLSA-N
CC1=C(C(=C(N1)C(=O)NC2=C(C=C(C=C2)C(=O)NCC(=O)O)N3CC[C@@H](C3)NC(=O)OC(C)(C)C)Cl)Cl
C24H29Cl2N5O6
CC1=C(C(=C(N1)C(=O)NC2=C(C=C(C=C2)C(=O)NCC(=O)O)N3CCC(C3)NC(=O)OC(C)(C)C)Cl)Cl
2-[[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoyl]amino]acetic acid
2-({3-[(3S)-3-{[(tert-butoxy)carbonyl]amino}pyrrolidin-1-yl]-4-(3,4-dichloro-5-methyl-1H-pyrrole-2-amido)phenyl}formamido)acetic acid
null
null
null
InChI=1S/C16H16FN5O2S/c17-9-1-4-22(5-2-9)16-20-12(8-3-6-24-7-8)10-11(18)13(14(19)23)25-15(10)21-16/h3,6-7,9H,1-2,4-5,18H2,(H2,19,23)
AGPLFGWKTAHPBT-UHFFFAOYSA-N
C1CN(CCC1F)C2=NC(=C3C(=C(SC3=N2)C(=O)N)N)C4=COC=C4
C16H16FN5O2S
C1CN(CCC1F)C2=NC(=C3C(=C(SC3=N2)C(=O)N)N)C4=COC=C4
5-amino-2-(4-fluoropiperidin-1-yl)-4-(furan-3-yl)thieno[2,3-d]pyrimidine-6-carboxamide
5-amino-2-(4-fluoropiperidin-1-yl)-4-(furan-3-yl)thieno[2,3-d]pyrimidine-6-carboxamide
null
null
null
InChI=1S/C34H43N5.4ClH/c1-27(25-36-15-19-38(20-16-36)30-9-5-3-6-10-30)23-32-28(2)35-34-14-13-29(24-33(32)34)26-37-17-21-39(22-18-37)31-11-7-4-8-12-31;;;;/h3-14,24,27,35H,15-23,25-26H2,1-2H3;4*1H
AGPLVZFUIUDFBX-UHFFFAOYSA-N
CC(CN1CCN(CC1)C1=CC=CC=C1)CC1=C(C)NC2=CC=C(CN3CCN(CC3)C3=CC=CC=C3)C=C12.Cl.Cl.Cl.Cl
C34H47Cl4N5
null
null
2-methyl-3-[2-methyl-3-(4-phenylpiperazin-1-yl)propyl]-5-[(4-phenylpiperazin-1-yl)methyl]-1H-indole tetrahydrochloride
null
null
null
InChI=1S/C23H21ClF4N6O2S/c1-4-13-8-18(33-10-14(21(25)26)12(2)29-33)16(24)9-20(13)37-11-15-17(34-23(35)32(3)30-31-34)6-5-7-19(15)36-22(27)28/h5-10,21-22H,4,11H2,1-3H3
AGPLXSVJYQSLBE-UHFFFAOYSA-N
CCC1=C(SCC2=C(C=CC=C2OC(F)F)N2N=NN(C)C2=O)C=C(Cl)C(=C1)N1C=C(C(F)F)C(C)=N1
C23H21ClF4N6O2S
null
null
1-{2-[({5-chloro-4-[4-(difluoromethyl)-3-methyl-1H-pyrazol-1-yl]-2-ethylphenyl}sulfanyl)methyl]-3-(difluoromethoxy)phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C24H17ClF2N2O/c1-2-14-6-9-16(10-7-14)28-24(30)18-13-22(23-19(26)4-3-5-20(23)27)29-21-11-8-15(25)12-17(18)21/h3-13H,2H2,1H3,(H,28,30)
AGPMZQRRMZOIRI-UHFFFAOYSA-N
CCC1=CC=C(NC(=O)C2=CC(=NC3=C2C=C(Cl)C=C3)C2=C(F)C=CC=C2F)C=C1
C24H17ClF2N2O
null
null
6-chloro-2-(2,6-difluorophenyl)-N-(4-ethylphenyl)quinoline-4-carboxamide
null
null
null
InChI=1S/C20H38OSi/c1-17(2)22(19(3,4)5,20(6,7)8)21-18-15-13-11-9-10-12-14-16-18/h11,15,17-18H,9-10,12,14,16H2,1-8H3
AGPOBOHOMMYCSB-UHFFFAOYSA-N
CC(C)[Si](OC1CCCCCC=C=C1)(C(C)(C)C)C(C)(C)C
C20H38OSi
CC(C)[Si](OC1CCCCCC=C=C1)(C(C)(C)C)C(C)(C)C
null
di-tert-butyl(cyclonona-2,3-dien-1-yloxy)(propan-2-yl)silane
null
null
null
InChI=1S/C12H18O/c1-5-12(4)7-6-10(9(2)3)8-11(12)13/h5,10H,1-2,6-8H2,3-4H3/t10-,12-/m1/s1
AGPPSPKAPATTCA-ZYHUDNBSSA-N
CC(=C)[C@@H]1CC[C@@](C)(C=C)C(=O)C1
C12H18O
CC(=C)C1CCC(C)(C=C)C(=O)C1
(2S,5R)-2-ethenyl-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one
(2S,5R)-2-ethenyl-2-methyl-5-(prop-1-en-2-yl)cyclohexan-1-one
null
null
null
InChI=1S/C19H13F3N8O2/c1-28-18(31)30(27-26-28)15-4-2-3-12(9-23)13(15)11-32-17-6-8-29(25-17)16-10-24-7-5-14(16)19(20,21)22/h2-8,10H,11H2,1H3
AGPQBELOFTZUJA-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NN(C=C2)C2=CN=CC=C2C(F)(F)F)C(=CC=C1)C#N
C19H13F3N8O2
null
null
3-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)-2-[({1-[4-(trifluoromethyl)pyridin-3-yl]-1H-pyrazol-3-yl}oxy)methyl]benzonitrile
null
null
null
InChI=1S/C33H30N4O8/c1-6-14(3)12-36-30(39)16-8-20-23(11-19(16)33(36)42)45-29-24(34-20)26(38)27-25(28(29)43-5)35-21-9-17-18(10-22(21)44-27)32(41)37(31(17)40)13-15(4)7-2/h8-11,14-15,38H,6-7,12-13H2,1-5H3
AGPRSTKWVJYLLY-UHFFFAOYSA-N
CCC(C)CN1C(=O)C2=C(C=C3N=C4C(O)=C5OC6=CC7=C(C=C6N=C5C(OC)=C4OC3=C2)C(=O)N(CC(C)CC)C7=O)C1=O
C33H30N4O8
null
null
2-hydroxy-16-methoxy-9,23-bis(2-methylbutyl)-4,18-dioxa-9,14,23,28-tetraazaheptacyclo[15.11.0.0³,¹⁵.0⁵,¹³.0⁷,¹¹.0¹⁹,²⁷.0²¹,²⁵]octacosa-1(28),2,5,7(11),12,14,16,19,21(25),26-decaene-8,10,22,24-tetrone
null
null
null
InChI=1S/C27H20ClFN6O/c1-35(2)27(36)22-10-20(32-14-17-5-3-16(12-30)4-6-17)9-21-25(18(13-31)15-33-26(21)22)34-19-7-8-24(29)23(28)11-19/h3-11,15,32H,14H2,1-2H3,(H,33,34)
AGPUHBVIXGVKQL-UHFFFAOYSA-N
CN(C)C(=O)C1=CC(NCC2=CC=C(C=C2)C#N)=CC2=C1N=CC(C#N)=C2NC1=CC(Cl)=C(F)C=C1
C27H20ClFN6O
CN(C)C(=O)C1=C2C(=CC(=C1)NCC3=CC=C(C=C3)C#N)C(=C(C=N2)C#N)NC4=CC(=C(C=C4)F)Cl
4-(3-chloro-4-fluoroanilino)-3-cyano-6-[(4-cyanophenyl)methylamino]-N,N-dimethylquinoline-8-carboxamide
4-[(3-chloro-4-fluorophenyl)amino]-3-cyano-6-{[(4-cyanophenyl)methyl]amino}-N,N-dimethylquinoline-8-carboxamide
{"alternativeParents":["CHEMONTID:0004537","CHEMONTID:0001917","CHEMONTID:0000185","CHEMONTID:0000284","CHEMONTID:0001530","CHEMONTID:0002673","CHEMONTID:0002458","CHEMONTID:0000283","CHEMONTID:0003899","CHEMONTID:0001099","CHEMONTID:0001100","CHEMONTID:0002453","CHEMONTID:0001030","CHEMONTID:0001031","CHEMONTID:000166...
{"ca":1,"us":1}
null
InChI=1S/C33H39N4O11P/c1-23(35-29(38)24(2)36-33(42)47-20-27-16-10-5-11-17-27)30(39)37-28(31(40)45-18-25-12-6-3-7-13-25)21-48-49(43,44)22-34-32(41)46-19-26-14-8-4-9-15-26/h3-17,23-24,28H,18-22H2,1-2H3,(H,34,41)(H,35,38)(H,36,42)(H,37,39)(H,43,44)/t23-,24-,28-/m0/s1
AGQADMLCXFAYNV-QONNDPFASA-N
C[C@H](NC(=O)OCC1=CC=CC=C1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO[P](O)(=O)CNC(=O)OCC1=CC=CC=C1)C(=O)OCC1=CC=CC=C1
C33H39N4O11P
CC(NC(=O)OCC1=CC=CC=C1)C(=O)NC(C)C(=O)NC(COP(O)(=O)CNC(=O)OCC1=CC=CC=C1)C(=O)OCC1=CC=CC=C1
null
[(2S)-3-(benzyloxy)-2-[(2S)-2-[(2S)-2-{[(benzyloxy)carbonyl]amino}propanamido]propanamido]-3-oxopropoxy]({[(benzyloxy)carbonyl]amino}methyl)phosphinic acid
null
null
null
InChI=1S/C23H21F3N2O3S/c1-6-10-28-20(29)19(15(12-27-28)31-21(30)22(3,4)5)18-14-9-8-13(23(24,25)26)11-17(14)32-16(18)7-2/h2,8-9,11-12H,6,10H2,1,3-5H3
AGQAKJXAFZVRTQ-UHFFFAOYSA-N
CCCN1N=CC(OC(=O)C(C)(C)C)=C(C2=C(SC3=CC(=CC=C23)C(F)(F)F)C#C)C1=O
C23H21F3N2O3S
null
null
5-[2-ethynyl-6-(trifluoromethyl)-1-benzothiophen-3-yl]-6-oxo-1-propyl-1,6-dihydropyridazin-4-yl 2,2-dimethylpropanoate
null
null
null
InChI=1S/C18H16O3/c1-12-16(19)9-10-18(12)21-11-17(20)15-8-4-6-13-5-2-3-7-14(13)15/h2-8H,9-11H2,1H3
AGQGFZBNCNNOME-UHFFFAOYSA-N
CC1=C(CCC1=O)OCC(=O)C1=CC=CC2=C1C=CC=C2
C18H16O3
null
null
2-methyl-3-[2-(naphthalen-1-yl)-2-oxoethoxy]cyclopent-2-en-1-one
null
null
null
InChI=1S/C16H12Cl3N3O/c1-9-15(12-5-3-10(17)7-13(12)18)22(16(21-9)23-2)11-4-6-14(19)20-8-11/h3-8H,1-2H3
AGQJEGQIFPIMPV-UHFFFAOYSA-N
COC1=NC(C)=C(N1C1=CN=C(Cl)C=C1)C1=C(Cl)C=C(Cl)C=C1
C16H12Cl3N3O
null
null
2-chloro-5-[5-(2,4-dichlorophenyl)-2-methoxy-4-methyl-1H-imidazol-1-yl]pyridine
null
null
null
InChI=1S/C31H37N9O2/c1-5-38(6-2)20-19-32-25-18-17-24-26-22(25)15-12-16-23(26)27(41)40(28(24)42)37-30-34-29(33-21-13-10-9-11-14-21)35-31(36-30)39(7-3)8-4/h9-18,32H,5-8,19-20H2,1-4H3,(H2,33,34,35,36,37)
AGQNGMCVKRWWEK-UHFFFAOYSA-N
CCN(CC)CCNC1=CC=C2C(=O)N(NC3=NC(=NC(NC4=CC=CC=C4)=N3)N(CC)CC)C(=O)C3=CC=CC1=C23
C31H37N9O2
null
null
3-{[4-(diethylamino)-6-(phenylamino)-1,3,5-triazin-2-yl]amino}-8-{[2-(diethylamino)ethyl]amino}-3-azatricyclo[7.3.1.0⁵,¹³]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione
null
null
null
InChI=1S/C20H23N5O6S/c1-23-12-24(9-14-7-8-30-10-14)19(22-11-21)25(13-23)20(29)31-18(16(26)27)32-17(28)15-5-3-2-4-6-15/h2-6,14,18H,7-10,12-13H2,1H3,(H,26,27)/b22-19+
AGQPOQXZTSMYFG-ZBJSNUHESA-N
CN1CN(CC2CCOC2)\C(=N/C#N)N(C1)C(=O)OC(SC(=O)C1=CC=CC=C1)C(O)=O
C20H23N5O6S
null
null
2-(benzoylsulfanyl)-2-[(2E)-2-(cyanoimino)-5-methyl-3-[(oxolan-3-yl)methyl]-1,3,5-triazinane-1-carbonyloxy]acetic acid
null
null
null
InChI=1S/C22H23N3O4S/c1-24(2)15-17-6-9-19(10-7-17)20-4-3-5-21(14-20)30(28,29)25-13-12-18(16-25)8-11-22(26)23-27/h3-14,16,27H,15H2,1-2H3,(H,23,26)/b11-8+
AGQPYSLKRFGDJP-DHZHZOJOSA-N
CN(C)CC1=CC=C(C=C1)C2=CC(=CC=C2)S(=O)(=O)N3C=CC(=C3)/C=C/C(=O)NO
C22H23N3O4S
CN(C)CC1=CC=C(C=C1)C2=CC(=CC=C2)S(=O)(=O)N3C=CC(=C3)C=CC(=O)NO
(E)-3-[1-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]sulfonylpyrrol-3-yl]-N-hydroxyprop-2-enamide
(2E)-3-[1-({4'-[(dimethylamino)methyl]-[1,1'-biphenyl]-3-yl}sulfonyl)-1H-pyrrol-3-yl]-N-hydroxyprop-2-enamide
null
{"ca":2,"ep":2,"jp":2,"us":4,"wo":1}
null
InChI=1S/C60H36B3N3O/c1-4-15-37(16-5-1)39-27-31-49-46(35-39)61-42-21-10-12-23-48(42)64(41-19-8-3-9-20-41)53-33-29-44-59(57(53)61)65(49)51-24-14-25-52-56(51)63(44)45-30-34-55-58-60(45)66(52)50-32-28-40(38-17-6-2-7-18-38)36-47(50)62(58)43-22-11-13-26-54(43)67-55/h1-36H
AGQWPSBRZUJXGG-UHFFFAOYSA-N
O1C2=CC=CC=C2B2C3=CC(=CC=C3N3C4=C5B(C6=CC=C1C2=C36)C1=C2N(C3=CC=C(C=C3B3C6=CC=CC=C6N(C6=CC=CC=C6)C(C=C1)=C23)C1=CC=CC=C1)C5=CC=C4)C1=CC=CC=C1
C60H36B3N3O
null
null
11,31,41-triphenyl-21-oxa-1,7,31-triaza-14,26,38-triboratridecacyclo[28.14.2.2²²,²⁵.1²,⁶.0⁷,²⁴.0⁸,¹³.0¹⁴,²³.0¹⁵,²⁰.0²⁷,⁴⁵.0³²,³⁷.0³⁸,⁴⁶.0³⁹,⁴⁴.0²⁶,⁴⁹]nonatetraconta-2,4,6(49),8,10,12,15,17,19,22(48),23,25(47),27(45),28,30(46),32,34,36,39,41,43-henicosaene
null
null
null